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BaCrNi

Alexandria ALEX

Alex-ID: agm003060102 · Space group: C2/m (#12)

Basic Information

Formula
BaCrNi
Alex-ID
agm003060102
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.12
ų
Cell a
11.0181
Å
Cell b
3.9765
Å
Cell c
4.1054
Å
α angle
121.10
°
β angle
78.96
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCrNi
Cr
2.00 · 33.3%
Ba
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3528
eV/atom
Formation energy
0.3292
eV/atom
Corrected total energy
-32.6849
eV
Raw total energy
-32.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.6321
Total magnetisation
1.8866
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Ba6Ni Cr Ba2Ni3

Computed at

2015-04-12 19:28:48

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003060102).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003060102
data_agm003060102
_cell_length_a     11.01808
_cell_length_b     3.97651
_cell_length_c     4.10545
_cell_angle_alpha  121.10049
_cell_angle_beta   78.96405
_cell_angle_gamma  89.98585
_cell_volume       150.11591
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.23437 0.26351 0.05143 1.00000
  Cr2 Cr 0.21507 0.90823 0.38372 1.00000
  Ba1 Ba 0.52585 0.79064 0.16561 1.00000
  Ba2 Ba 0.92355 0.38046 0.27034 1.00000
  Ni1 Ni 0.33497 0.54073 0.63829 1.00000
  Ni2 Ni 0.11460 0.63083 0.79676 1.00000
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